ChemSpider 2D Image | 2,2-Difluoro-N-{3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}acetamide | C12H14F3NO4S

2,2-Difluoro-N-{3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}acetamide

  • Molecular FormulaC12H14F3NO4S
  • Average mass325.304 Da
  • Monoisotopic mass325.059570 Da
  • ChemSpider ID2342681

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2-Difluor-N-{3-fluor-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}acetamid [German] [ACD/IUPAC Name]
2,2-Difluoro-N-{3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}acetamide [ACD/IUPAC Name]
2,2-Difluoro-N-{3-fluoro-1-hydroxy-1-[4-(méthylsulfonyl)phényl]-2-propanyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2-difluoro-N-[1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]- [ACD/Index Name]
(R-(R',S'))-2,2-DIFLUORO-N-(1-(FLUOROMETHYL)-2-HYDROXY-2-(4-(METHYLSULFONYL)PHENYL)ETHYL) ACETAMIDE
2,2-Difluoro-N-(1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)acetamide (R-(R*,S*))-
73212-54-1 [RN]
76639-95-7 [RN]
81588-79-6 [RN]
Acetamide, 2,2-difluoro-N-(1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)-, (R-(R*,S*))-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Sch 25393 [DBID]
Sch-25393 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 584.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.499
Molar Refractivity: 68.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.71
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.69
Polar Surface Area: 92 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 234.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.209e+004
       log Kow used: -0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3274e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.963E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9616
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0559
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3329
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6302 E-12 cm3/molecule-sec
      Half-Life =     0.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.2
      Log Koc:  2.312 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+012  hours   (1.888E+011 days)
    Half-Life from Model Lake : 4.944E+013  hours   (2.06E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.7e-007        15.4         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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